2024-11-02_00000344|ligand|9FIV

Structure-guided discovery of selective USP7 inhibitors with in vivo activity; X-ray diffraction 2.70Å

Protein #1 355 residues (92% resolved)

Raw Sequence ...

GSKKHTGYVGLKNQGATCYMNSLLQTLFFTNQLRKAVYMMPTEGDDSSKSVPLALQRVFYELQHSDKPVGTKKLTKSFGWETLDSFMQHDVQELCRVLLDNVENKMKGTCVEGTIPKLFRGKMVSYIQCKEVDYRSDRREDYYDIQLSIKGKKNIFESFVDYVAVEQLDGDNKYDAGEHGLQEAEKGVKFLTLPPVLHLQLMRAMYDPQTDQNIKINDRFEFPEQLPLDEFLQKTDPKDPANYILHAVLVHSGDNHGGHYVVYLNPKGDGKWCKFDDDVVSRCTKEEAIEHNYGGHDDDLSVRHCTNAYMLVYIRESKLSEVLQAVTDHDIPQQLVERLQEEKRIEAQKRKERQE

Canonical Sequence ...

Non polymer #2 A1ICO

InChI=1S/C34H37N7O3S/c1-38-15-9-27-31(38)37-23-41(33(27)43)22-34(44)11-17-40(18-12-34)32(42)26-10-16-39(20-28(26)24-5-3-2-4-6-24)21-30-36-19-29(45-30)25-7-13-35-14-8-25/h2-9,13-15,19,23,26,28,44H,10-12,16-18,20-22H2,1H3/t26-,28+/m1/s1

InChI=1S/C34H37N7O3S/c1-38-15-9-27-31(38)37-23-41(33(27)43)22-34(44)11-17-40(18-12-34)32(42)26-10-16-39(20-28(26)24-5-3-2-4-6-24)21-30-36-19-29(45-30)25-7-13-35-14-8-25/h2-9,13-15,19,23,26,28,44H,10-12,16-18,20-22H2,1H3/t26-,28+/m1/s1

SMILES: Cn1ccc2c1N=CN(C2=O)CC3(CCN(CC3)C(=O)[C@@H]4CCN(C[C@H]4c5ccccc5)Cc6ncc(s6)c7ccncc7)O

Cn1ccc2c1N=CN(C2=O)CC3(CCN(CC3)C(=O)[C@@H]4CCN(C[C@H]4c5ccccc5)Cc6ncc(s6)c7ccncc7)O

Biounit #1 monomer

Biounit #2 monomer

Reference